Input 10-vdw_d3_dna.02-gs_d3.inp
Commits >
Commit efc44ae2259e56922145db535c825ce53e4127cb >
Run foss_mpi_opt_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| van der Waals energy | -1.168774800000000e-01 | -1.168774800000000e-01 | 5.840000000000000e-08 | 0.000000000000000e+00 | PASS |
| Total energy | -3.028060282400000e+02 | -3.028060178000000e+02 | 1.150000000000000e-05 | -1.043999998273648e-05 | PASS |
| Ion-ion energy | 9.235785409000000e+01 | 9.235785409000000e+01 | 4.620000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -8.567960402000000e+01 | -8.567960110499999e+01 | 3.240000000000000e-06 | -2.915000010261792e-06 | PASS |
| Hartree energy | 3.356150015000000e+02 | 3.356149938300000e+02 | 8.410000000000001e-06 | 7.670000002235611e-06 | PASS |
| Int[n*v_xc] | -1.115285507600000e+02 | -1.115285506400000e+02 | 1.430000000000000e-07 | -1.199999957179898e-07 | PASS |
| Exchange energy | -7.459613541000000e+01 | -7.459613532500001e+01 | 1.040000000000000e-07 | -8.499999637479050e-08 | PASS |
| Correlation energy | -1.068481468000000e+01 | -1.068481471000000e+01 | 5.340000000000000e-08 | 2.999999892949745e-08 | PASS |
| Kinetic energy | 1.740758261600000e+02 | 1.740758280600000e+02 | 2.570000000000000e-06 | -1.900000000887303e-06 | PASS |
| External energy | -8.194568866100000e+02 | -8.194568794900000e+02 | 7.830000000000000e-06 | -7.119999963833834e-06 | PASS |
| Eigenvalue 10 | -9.697430000000000e-01 | -9.697380000000000e-01 | 4.850000000000000e-05 | -5.000000000032756e-06 | PASS |
| Eigenvalue 20 | -7.419390000000000e-01 | -7.419380000000000e-01 | 3.710000000000000e-05 | -1.000000000028756e-06 | PASS |
| Eigenvalue 30 | -5.529040000000000e-01 | -5.529050000000000e-01 | 2.760000000000000e-05 | 1.000000000028756e-06 | PASS |
| Eigenvalue 40 | -3.948620000000000e-01 | -3.948640000000000e-01 | 1.970000000000000e-05 | 2.000000000002000e-06 | PASS |
| Eigenvalue 50 | -3.264270000000000e-01 | -3.264290000000000e-01 | 1.630000000000000e-05 | 2.000000000002000e-06 | PASS |
| Eigenvalue 60 | -2.699120000000000e-01 | -2.699120000000000e-01 | 1.350000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 70 | -2.299470000000000e-01 | -2.299490000000000e-01 | 1.150000000000000e-05 | 1.999999999974245e-06 | PASS |
| Eigenvalue 80 | -1.842290000000000e-01 | -1.842300000000000e-01 | 9.210000000000000e-05 | 1.000000000001000e-06 | PASS |
| Eigenvalue 90 | -9.178799999999999e-02 | -9.178800000000001e-02 | 9.179999999999999e-16 | 1.387778780781446e-17 | PASS |
| Eigenvalue 100 | 3.995600000000000e-02 | 3.995400000000000e-02 | 2.000000000000000e-05 | 1.999999999995061e-06 | PASS |
| Eigenvalue 110 | 9.971500000000000e-02 | 9.971500000000000e-02 | 4.990000000000000e-05 | 0.000000000000000e+00 | PASS |
| Force 10 (x) | 3.639099960000000e-01 | 3.639100000000000e-01 | 1.820000000000000e-04 | -3.999999997894577e-09 | PASS |
| Force 10 (y) | 6.779853470000000e-03 | 6.779695800000000e-03 | 1.880000000000000e-07 | 1.576699999996864e-07 | PASS |
| Force 10 (z) | 1.080073700000000e-01 | 1.080080500000000e-01 | 7.550000000000000e-07 | -6.799999999890227e-07 | PASS |
| Force 20 (x) | -7.091173420000000e-03 | -7.091318820000000e-03 | 1.600000000000000e-07 | 1.454000000001426e-07 | PASS |
| Force 20 (y) | -1.064247870000000e-02 | -1.064245620000000e-02 | 2.550000000000000e-08 | -2.249999999856533e-08 | PASS |
| Force 20 (z) | 3.256543080000000e-02 | 3.256537260000000e-02 | 7.249999999999999e-08 | 5.820000000683612e-08 | PASS |
| Force 30 (x) | 2.618820340000000e-02 | 2.618820200000000e-02 | 1.980000000000000e-08 | 1.399999997875323e-09 | PASS |
| Force 30 (y) | -5.632206900000000e-03 | -5.632202260000000e-03 | 8.830000000000000e-09 | -4.639999999674072e-09 | PASS |
| Force 30 (z) | 1.829663560000000e-01 | 1.829664000000000e-01 | 9.150000000000000e-07 | -4.400000000459592e-08 | PASS |
| Force 40 (x) | -9.578083140000000e-02 | -9.578045530000001e-02 | 4.180000000000000e-07 | -3.760999999907755e-07 | PASS |
| Force 40 (y) | -1.315961910000000e-03 | -1.315932070000000e-03 | 3.310000000000000e-08 | -2.984000000024432e-08 | PASS |
| Force 40 (z) | -1.090915300000000e-01 | -1.090916600000000e-01 | 1.400000000000000e-07 | 1.299999999870849e-07 | PASS |
| Force 50 (x) | -3.454540990000000e-03 | -3.454551000000000e-03 | 1.730000000000000e-08 | 1.001000000033433e-08 | PASS |
| Force 50 (y) | -2.522683800000000e-03 | -2.522675920000000e-03 | 9.060000000000000e-09 | -7.879999999738097e-09 | PASS |
| Force 50 (z) | 6.501821839999999e-02 | 6.501817530000001e-02 | 4.770000000000000e-08 | 4.309999998564074e-08 | PASS |
| Force 60 (x) | -1.205639770000000e-01 | -1.205639990000000e-01 | 3.470000000000000e-08 | 2.200000000229796e-08 | PASS |
| Force 60 (y) | -7.290913520000000e-04 | -7.290842500000000e-04 | 1.020000000000000e-08 | -7.101999999919485e-09 | PASS |
| Force 60 (z) | 5.926536300000000e-02 | 5.926532700000001e-02 | 4.020000000000000e-08 | 3.599999999492898e-08 | PASS |